MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00257504

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-3-4-13-26-16-11-9-15(10-12-16)23-21(25)19-14(2)27-24-20(19)17-7-5-6-8-18(17)22/h5-12H,3-4,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6716 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.53866	SlogP: 5.73462	Reactive groups: 0

Topological Properties
Globularity: 0.0577367	Sterimol/B1: 2.88216	Sterimol/B2: 4.96748	Sterimol/B3: 5.8228
Sterimol/B4: 6.72789	Sterimol/L: 19.1858

Surface and Volume Properties
Accessible surface: 679.775	Positive charged surface: 378.619	Negative charged surface: 301.156	Volume: 362.375
Hydrophobic surface: 603.561	Hydrophilic surface: 76.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.